CID 182408

Chlorojanerin

Structural Information

Molecular Formula
C19H23ClO7
SMILES
C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H]([C@@]3(CCl)O)O)OC(=O)C2=C)OC(=O)C(=C)CO
InChI
InChI=1S/C19H23ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h11-16,21-22,25H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1
InChIKey
UHEMKMBRGXUBMJ-URUZQALBSA-N
Compound name
[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

398.11322 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12050 187.8
[M+Na]+ 421.10244 194.2
[M-H]- 397.10594 191.0
[M+NH4]+ 416.14704 203.5
[M+K]+ 437.07638 192.2
[M+H-H2O]+ 381.11048 186.7
[M+HCOO]- 443.11142 193.1
[M+CH3COO]- 457.12707 215.9
[M+Na-2H]- 419.08789 182.8
[M]+ 398.11267 185.6
[M]- 398.11377 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.